4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate

C33H38BrCl2N3O4 — CID 54552453

About 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate

4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate (PubChem CID 54552453) has the molecular formula C33H38BrCl2N3O4 and a molecular weight of 691.49 g/mol. Its IUPAC name is 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
• PubChem CID: 54552453
• Molecular Formula: C33H38BrCl2N3O4
• Molecular Weight: 691.49 g/mol
• Exact Mass: 689.14
• IUPAC Name: 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
• SMILES: CN(Cc1cc(C(=O)OCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1
• InChI: InChI=1S/C33H38BrCl2N3O4/c1-39(25-11-3-2-4-12-25)21-24-18-23(19-26(34)31(24)37)33(41)43-17-8-7-16-42-30(40)20-22-10-5-6-15-29(22)38-32-27(35)13-9-14-28(32)36/h5-6,9-10,13-15,18-19,25,38H,2-4,7-8,11-12,16-17,20-21,37H2,1H3
• InChIKey: ZKVPGRUVBWIAFV-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.49
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?

The IUPAC name of 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate (CID 54552453) is 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate.

What is the SMILES notation for 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?

The canonical SMILES for 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate is CN(Cc1cc(C(=O)OCCCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1.

What is the InChIKey of 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?

The InChIKey is ZKVPGRUVBWIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrCl2N3O4/c1-39(25-11-3-2-4-12-25)21-24-18-23(19-26(34)31(24)37)33(41)43-17-8-7-16-42-30(40)20-22-10-5-6-15-29(22)38-32-27(35)13-9-14-28(32)36/h5-6,9-10,13-15,18-19,25,38H,2-4,7-8,11-12,16-17,20-21,37H2,1H3.

What are the key properties of 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?

4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate has a molecular weight of 691.49 g/mol, XLogP of 8.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 54552453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).